3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(2-methylphenyl)propanamide

C16H22N2O4S — CID 113121646

IUPAC3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(2-methylphenyl)propanamide
SMILESCC(=O)N(CCC(=O)Nc1ccccc1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H22N2O4S/c1-12-5-3-4-6-15(12)17-16(20)7-9-18(13(2)19)14-8-10-23(21,22)11-14/h3-6,14H,7-11H2,1-2H3,(H,17,20)
InChIKeyJEXWRJYGNPOXSI-UHFFFAOYSA-N
MW338.43 g/mol
LogP1.36
Rot. Bonds5

About 3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(2-methylphenyl)propanamide

3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(2-methylphenyl)propanamide (PubChem CID 113121646) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is 3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(2-methylphenyl)propanamide.

Molecular Properties

Compound Name3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(2-methylphenyl)propanamide
PubChem CID113121646
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Name3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(2-methylphenyl)propanamide
SMILESCC(=O)N(CCC(=O)Nc1ccccc1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H22N2O4S/c1-12-5-3-4-6-15(12)17-16(20)7-9-18(13(2)19)14-8-10-23(21,22)11-14/h3-6,14H,7-11H2,1-2H3,(H,17,20)
InChIKeyJEXWRJYGNPOXSI-UHFFFAOYSA-N
XLogP1.36
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(2-methylphenyl)acetamide
CID 113165028
3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(2-propan-2-ylphenyl)propanamide
CID 113121662
3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-quinolin-8-ylpropanamide
CID 113121709
1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)-3-(2-methylphenyl)urea
CID 108894182
1-[(3S)-1,1-dioxothiolan-3-yl]-1-ethyl-3-(2-methylphenyl)thiourea
CID 8681117
3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(4-methoxyphenyl)propanamide
CID 113121684
2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(2-ethylphenyl)acetamide
CID 113165040
N-(2-chlorophenyl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide
CID 51300755
N-(2-bromophenyl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide
CID 109026818
2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(2-propan-2-ylphenyl)acetamide
CID 113165044
3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-[(3-methylphenyl)methyl]propanamide
CID 113121597
3-[acetyl(cycloheptyl)amino]-N-(2,3-dimethylphenyl)propanamide
CID 113122712

Frequently Asked Questions

What is the IUPAC name of 3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(2-methylphenyl)propanamide?
The IUPAC name of 3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(2-methylphenyl)propanamide (CID 113121646) is 3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(2-methylphenyl)propanamide.
What is the SMILES notation for 3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(2-methylphenyl)propanamide?
The canonical SMILES for 3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(2-methylphenyl)propanamide is CC(=O)N(CCC(=O)Nc1ccccc1C)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(2-methylphenyl)propanamide?
The InChIKey is JEXWRJYGNPOXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-12-5-3-4-6-15(12)17-16(20)7-9-18(13(2)19)14-8-10-23(21,22)11-14/h3-6,14H,7-11H2,1-2H3,(H,17,20).
What are the key properties of 3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(2-methylphenyl)propanamide?
3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(2-methylphenyl)propanamide has a molecular weight of 338.43 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(2-methylphenyl)propanamide is sourced from PubChem (CID 113121646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).